N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide

• ChemBase编号: 221256
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)Nc1cc3c(OCCO3)cc1)C2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H24N4O4/c28-22(25-15-5-6-20-21(13-15)31-12-11-30-20)7-9-24-23(29)27-10-8-17-16-3-1-2-4-18(16)26-19(17)14-27/h1-6,13,26H,7-12,14H2,(H,24,29)(H,25,28)
• InChIKey: FDOURNVMYCIPLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}propanamide

登记号

• PubChem SID: 164277166
• PubChem CID: 42507407

理论计算性质

• Acid pKa: 14.1216955
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7527496
• LogD (pH = 7.4): 1.7527494
• Log P: 1.7527496
• 摩尔折射率: 116.7376 cm^3
• 极化性: 45.130463 Å^3
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds